(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C242H346N30O42S — CID 159588485

IUPAC(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC(NC(=O)C1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)OC)C(C)C)C(C)C)C(=O)C(=O)NC1CC1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCc1ccccc1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCc1cccnc1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C1(CC(=O)c2cnccn2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](C)NS(C)(=O)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C44H60N4O6.C43H58N4O6.C42H57N5O6.C41H60N6O10.C36H52N6O6.C36H59N5O8S/c1-6-14-31(40(52)38(51)23-28(2)29-15-9-7-10-16-29)24-37(50)39-33-20-13-19-32(33)27-48(39)43(54)41(44(3,4)5)47-42(53)34(30-17-11-8-12-18-30)25-36(49)35-26-45-21-22-46-35;1-5-13-30(39(51)35(48)21-20-28-14-8-6-9-15-28)24-37(50)38-32-19-12-18-31(32)27-47(38)42(53)40(43(2,3)4)46-41(52)33(29-16-10-7-11-17-29)25-36(49)34-26-44-22-23-45-34;1-5-11-29(38(51)34(48)18-17-27-12-10-19-43-24-27)22-36(50)37-31-16-9-15-30(31)26-47(37)41(53)39(42(2,3)4)46-40(52)32(28-13-7-6-8-14-28)23-35(49)33-25-44-20-21-45-33;1-7-12-30(36(50)39(53)42-28-17-18-28)43-37(51)31-21-29(57-41(55)46-20-19-26-13-8-9-14-27(26)22-46)23-47(31)40(54)35(25(4)5)45-38(52)34(24(2)3)44-32(48)15-10-11-16-33(49)56-6;1-5-10-25(29(44)32(46)39-23-13-14-23)40-31(45)28-24-12-9-11-22(24)21-42(28)33(47)30(35(2,3)4)41-34(48)36(15-7-6-8-16-36)19-27(43)26-20-37-17-18-38-26;1-7-12-27(30(43)34(46)37-24-17-18-24)38-33(45)29-25-16-11-15-23(25)20-41(29)35(47)31(36(3,4)5)39-32(44)26(22-13-9-8-10-14-22)19-28(42)21(2)40-50(6,48)49/h7,9-10,15-16,21-22,26,28,30-34,39,41H,6,8,11-14,17-20,23-25,27H2,1-5H3,(H,47,53);6,8-9,14-15,22-23,26,29-33,38,40H,5,7,10-13,16-21,24-25,27H2,1-4H3,(H,46,52);10,12,19-21,24-25,28-32,37,39H,5-9,11,13-18,22-23,26H2,1-4H3,(H,46,52);8-9,13-14,24-25,28-31,34-35H,7,10-12,15-23H2,1-6H3,(H,42,53)(H,43,51)(H,44,48)(H,45,52);17-18,20,22-25,28,30H,5-16,19,21H2,1-4H3,(H,39,46)(H,40,45)(H,41,48);21-27,29,31,40H,7-20H2,1-6H3,(H,37,46)(H,38,45)(H,39,44)/t28-,31-,32?,33-,34+,39-,41+;30-,31?,32-,33+,38-,40+;29-,30?,31-,32+,37-,39+;29-,30?,31?,34+,35-;22-,24-,25-,28-,30+;21-,23+,25+,26+,27+,29+,31-/m000001/s1
InChIKeyMJXYYTZDNMOPPG-OUWDCNGFSA-N
MW4379.66 g/mol
LogP27.57
Rot. Bonds99

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 159588485) has the molecular formula C242H346N30O42S and a molecular weight of 4379.66 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID159588485
Molecular FormulaC242H346N30O42S
Molecular Weight4379.66 g/mol
Exact Mass4376.56
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC(NC(=O)C1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)OC)C(C)C)C(C)C)C(=O)C(=O)NC1CC1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCc1ccccc1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCc1cccnc1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C1(CC(=O)c2cnccn2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](C)NS(C)(=O)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C44H60N4O6.C43H58N4O6.C42H57N5O6.C41H60N6O10.C36H52N6O6.C36H59N5O8S/c1-6-14-31(40(52)38(51)23-28(2)29-15-9-7-10-16-29)24-37(50)39-33-20-13-19-32(33)27-48(39)43(54)41(44(3,4)5)47-42(53)34(30-17-11-8-12-18-30)25-36(49)35-26-45-21-22-46-35;1-5-13-30(39(51)35(48)21-20-28-14-8-6-9-15-28)24-37(50)38-32-19-12-18-31(32)27-47(38)42(53)40(43(2,3)4)46-41(52)33(29-16-10-7-11-17-29)25-36(49)34-26-44-22-23-45-34;1-5-11-29(38(51)34(48)18-17-27-12-10-19-43-24-27)22-36(50)37-31-16-9-15-30(31)26-47(37)41(53)39(42(2,3)4)46-40(52)32(28-13-7-6-8-14-28)23-35(49)33-25-44-20-21-45-33;1-7-12-30(36(50)39(53)42-28-17-18-28)43-37(51)31-21-29(57-41(55)46-20-19-26-13-8-9-14-27(26)22-46)23-47(31)40(54)35(25(4)5)45-38(52)34(24(2)3)44-32(48)15-10-11-16-33(49)56-6;1-5-10-25(29(44)32(46)39-23-13-14-23)40-31(45)28-24-12-9-11-22(24)21-42(28)33(47)30(35(2,3)4)41-34(48)36(15-7-6-8-16-36)19-27(43)26-20-37-17-18-38-26;1-7-12-27(30(43)34(46)37-24-17-18-24)38-33(45)29-25-16-11-15-23(25)20-41(29)35(47)31(36(3,4)5)39-32(44)26(22-13-9-8-10-14-22)19-28(42)21(2)40-50(6,48)49/h7,9-10,15-16,21-22,26,28,30-34,39,41H,6,8,11-14,17-20,23-25,27H2,1-5H3,(H,47,53);6,8-9,14-15,22-23,26,29-33,38,40H,5,7,10-13,16-21,24-25,27H2,1-4H3,(H,46,52);10,12,19-21,24-25,28-32,37,39H,5-9,11,13-18,22-23,26H2,1-4H3,(H,46,52);8-9,13-14,24-25,28-31,34-35H,7,10-12,15-23H2,1-6H3,(H,42,53)(H,43,51)(H,44,48)(H,45,52);17-18,20,22-25,28,30H,5-16,19,21H2,1-4H3,(H,39,46)(H,40,45)(H,41,48);21-27,29,31,40H,7-20H2,1-6H3,(H,37,46)(H,38,45)(H,39,44)/t28-,31-,32?,33-,34+,39-,41+;30-,31?,32-,33+,38-,40+;29-,30?,31-,32+,37-,39+;29-,30?,31?,34+,35-;22-,24-,25-,28-,30+;21-,23+,25+,26+,27+,29+,31-/m000001/s1
InChIKeyMJXYYTZDNMOPPG-OUWDCNGFSA-N
XLogP27.57
TPSA1008.37 Ų
H-Bond Donors14
H-Bond Acceptors51
Rotatable Bonds99
Heavy Atoms315
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004379.66
LogP ≤ 527.57
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1051

Analyze (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66680151
(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-[(1R)-1-methoxyethyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-5-(2H-tetrazol-5-yl)pentanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(6S)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid;methane
CID 159373492
(2R)-N-[(2S)-1-[(3S,3aS,6S,6aR)-3-[6-cyclopropyl-3-(2,2-difluoroethyl)-4,5-dioxohexanoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-3-(2,2-difluoroethyl)-4,5-dioxo-7-phenyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-4,5-dioxo-3-propyl-7-pyridin-4-yloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide;(2S)-6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid;6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid;[(5S)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158323048
(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
CID 157198985
(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
CID 157198980
(2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate
CID 159193789
N-[(1S,4S)-4-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]-5-methyl-1,2-oxazole-3-carboxamide;[(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;bis([(3R,5S)-5-[(3R)-5,5-difluoro-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-4,6-dioxo-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate);[(3R,5S)-5-[(3R)-6-(ethylamino)-5,5-difluoro-4,6-dioxo-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159775811
(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S)-N-[(2S)-1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanamide
CID 160840026
(2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
CID 58385792
[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 3010524
(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 158782355
(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
CID 157409744

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 159588485) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCC(NC(=O)C1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)OC)C(C)C)C(C)C)C(=O)C(=O)NC1CC1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCc1ccccc1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCc1cccnc1.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C1(CC(=O)c2cnccn2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](C)NS(C)(=O)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MJXYYTZDNMOPPG-OUWDCNGFSA-N. The full InChI is InChI=1S/C44H60N4O6.C43H58N4O6.C42H57N5O6.C41H60N6O10.C36H52N6O6.C36H59N5O8S/c1-6-14-31(40(52)38(51)23-28(2)29-15-9-7-10-16-29)24-37(50)39-33-20-13-19-32(33)27-48(39)43(54)41(44(3,4)5)47-42(53)34(30-17-11-8-12-18-30)25-36(49)35-26-45-21-22-46-35;1-5-13-30(39(51)35(48)21-20-28-14-8-6-9-15-28)24-37(50)38-32-19-12-18-31(32)27-47(38)42(53)40(43(2,3)4)46-41(52)33(29-16-10-7-11-17-29)25-36(49)34-26-44-22-23-45-34;1-5-11-29(38(51)34(48)18-17-27-12-10-19-43-24-27)22-36(50)37-31-16-9-15-30(31)26-47(37)41(53)39(42(2,3)4)46-40(52)32(28-13-7-6-8-14-28)23-35(49)33-25-44-20-21-45-33;1-7-12-30(36(50)39(53)42-28-17-18-28)43-37(51)31-21-29(57-41(55)46-20-19-26-13-8-9-14-27(26)22-46)23-47(31)40(54)35(25(4)5)45-38(52)34(24(2)3)44-32(48)15-10-11-16-33(49)56-6;1-5-10-25(29(44)32(46)39-23-13-14-23)40-31(45)28-24-12-9-11-22(24)21-42(28)33(47)30(35(2,3)4)41-34(48)36(15-7-6-8-16-36)19-27(43)26-20-37-17-18-38-26;1-7-12-27(30(43)34(46)37-24-17-18-24)38-33(45)29-25-16-11-15-23(25)20-41(29)35(47)31(36(3,4)5)39-32(44)26(22-13-9-8-10-14-22)19-28(42)21(2)40-50(6,48)49/h7,9-10,15-16,21-22,26,28,30-34,39,41H,6,8,11-14,17-20,23-25,27H2,1-5H3,(H,47,53);6,8-9,14-15,22-23,26,29-33,38,40H,5,7,10-13,16-21,24-25,27H2,1-4H3,(H,46,52);10,12,19-21,24-25,28-32,37,39H,5-9,11,13-18,22-23,26H2,1-4H3,(H,46,52);8-9,13-14,24-25,28-31,34-35H,7,10-12,15-23H2,1-6H3,(H,42,53)(H,43,51)(H,44,48)(H,45,52);17-18,20,22-25,28,30H,5-16,19,21H2,1-4H3,(H,39,46)(H,40,45)(H,41,48);21-27,29,31,40H,7-20H2,1-6H3,(H,37,46)(H,38,45)(H,39,44)/t28-,31-,32?,33-,34+,39-,41+;30-,31?,32-,33+,38-,40+;29-,30?,31-,32+,37-,39+;29-,30?,31?,34+,35-;22-,24-,25-,28-,30+;21-,23+,25+,26+,27+,29+,31-/m000001/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 4379.66 g/mol, XLogP of 27.57, 99 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclohexanecarbonyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-7-phenyl-3-propylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-4,5-dioxo-3-propyl-7-pyridin-3-ylheptanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 159588485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).